N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide

C13H27N3O4 — CID 90033277

IUPACN'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide
SMILESCCCCCC/N=C(\N)N1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C13H27N3O4/c1-2-3-4-5-6-15-13(14)16-7-10(18)12(20)11(19)9(16)8-17/h9-12,17-20H,2-8H2,1H3,(H2,14,15)
InChIKeyCDXLQNPZMUCXAR-UHFFFAOYSA-N
MW289.38 g/mol
LogP-1.36
Rot. Bonds6

About N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide

N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide (PubChem CID 90033277) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide
PubChem CID90033277
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC NameN'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide
SMILESCCCCCC/N=C(\N)N1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C13H27N3O4/c1-2-3-4-5-6-15-13(14)16-7-10(18)12(20)11(19)9(16)8-17/h9-12,17-20H,2-8H2,1H3,(H2,14,15)
InChIKeyCDXLQNPZMUCXAR-UHFFFAOYSA-N
XLogP-1.36
TPSA122.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
N'-dodecyl-2-hydroxyethanimidamide
CID 90353251
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207

Frequently Asked Questions

What is the IUPAC name of N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide?
The IUPAC name of N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide (CID 90033277) is N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide.
What is the SMILES notation for N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide?
The canonical SMILES for N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide is CCCCCC/N=C(\N)N1CC(O)C(O)C(O)C1CO.
What is the InChIKey of N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide?
The InChIKey is CDXLQNPZMUCXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-2-3-4-5-6-15-13(14)16-7-10(18)12(20)11(19)9(16)8-17/h9-12,17-20H,2-8H2,1H3,(H2,14,15).
What are the key properties of N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide?
N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide has a molecular weight of 289.38 g/mol, XLogP of -1.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 90033277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).